1-(furan-3-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 606012
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cocc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cocc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c25-20(19-4-1-2-11-23(19)14-16-9-13-26-15-16)22-17-5-7-18(8-6-17)24-12-3-10-21-24/h3,5-10,12-13,15,19H,1-2,4,11,14H2,(H,22,25)
• InChIKey: YLKKILZIJUQDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(3-furylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6167389
• LogD (pH = 7.4): 2.9729695
• Log P: 3.1153142
• Molar Refractivity: 101.725 cm^3
• Polarizability: 38.74266 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -3.56
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5